[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate

C32H52O8Si2 — CID 164672319

IUPAC[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C32H52O8Si2/c1-13-42(14-2,15-3)40-23-17-16-19(4)24-28-32(38-29(35)37-28)18-22(39-41(10,11)12)20(5)25(30(32,7)8)26(36-21(6)33)27(34)31(23,24)9/h16,22-24,26,28H,13-15,17-18H2,1-12H3/t22-,23-,24-,26+,28-,31+,32+/m0/s1
InChIKeyIZBGKNHNZLKOHM-SAMUVVFMSA-N
MW620.93 g/mol
LogP7.10
Rot. Bonds8

About [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate

[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate (PubChem CID 164672319) has the molecular formula C32H52O8Si2 and a molecular weight of 620.93 g/mol. Its IUPAC name is [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate
PubChem CID164672319
Molecular FormulaC32H52O8Si2
Molecular Weight620.93 g/mol
Exact Mass620.32
IUPAC Name[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C32H52O8Si2/c1-13-42(14-2,15-3)40-23-17-16-19(4)24-28-32(38-29(35)37-28)18-22(39-41(10,11)12)20(5)25(30(32,7)8)26(36-21(6)33)27(34)31(23,24)9/h16,22-24,26,28H,13-15,17-18H2,1-12H3/t22-,23-,24-,26+,28-,31+,32+/m0/s1
InChIKeyIZBGKNHNZLKOHM-SAMUVVFMSA-N
XLogP7.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate with MolForge

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Related Compounds

[(1S,4S,5S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
CID 134948327
[(1S,5S,6S,8S,10S,11S,13R,16S)-8-bromo-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 10974674
[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11028747
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11763192
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 134870961
(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 134916490
[(1S,5S,6R,8S,10S,11S,13R,16S)-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 164672320
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 140438458
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
[(4S,9R,10R,11R,12R,13R,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
CID 173559132
[(1S,5S,9R,10R,11R,13R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-3,10,14,14,17-pentamethyl-7,18-dioxo-6,8-dioxapentacyclo[10.5.1.01,5.05,9.013,15]octadec-2-en-4-yl] acetate
CID 173559135

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate?
The IUPAC name of [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate (CID 164672319) is [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate?
The canonical SMILES for [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate is CC[Si](CC)(CC)O[C@H]1CC=C(C)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate?
The InChIKey is IZBGKNHNZLKOHM-SAMUVVFMSA-N. The full InChI is InChI=1S/C32H52O8Si2/c1-13-42(14-2,15-3)40-23-17-16-19(4)24-28-32(38-29(35)37-28)18-22(39-41(10,11)12)20(5)25(30(32,7)8)26(36-21(6)33)27(34)31(23,24)9/h16,22-24,26,28H,13-15,17-18H2,1-12H3/t22-,23-,24-,26+,28-,31+,32+/m0/s1.
What are the key properties of [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate?
[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate has a molecular weight of 620.93 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate is sourced from PubChem (CID 164672319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).